Simulations of weak polyelectrolytes: interplay of acid-base equilibria, ion correlations and polymer topology

• Applicant: Professor Dr. Christian Holm, since 3/2015
• Subject Area: Experimental and Theoretical Physics of Polymers
• Term: from 2014 to 2020
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 249041160

• Final Report Year: 2021

Final Report Abstract

In summary, we developed several novel methods to treat the ionization equilibrium in weak groups and gained important knowledge on fundamental aspects of the behavior of weak polyelectrolytes of different architecture in equilibrium with a reservoir of fixed salt and pH condition. Our investigation of weak polyelectrolytes lead to interesting new findings and developments of numerical methods. The collaboration between the groups of F. Uhlík and P. Košovan and the group of Prof. Holm was very productive and will be continued in a new DFG-GARC proposal that has generously been funded recently.

Publications

• “A self-consistent mean-field model for polyelectrolyte gels”. In: Soft Matter 13.18 (2017), pp. 3264–3274
  Oleg Rud, Tobias Richter, Oleg Borisov, Christian Holm, and Peter Košovan
  (See online at https://doi.org/10.1039/c6sm02825j)
• “Simulation of weak polyelectrolytes: A comparison between the constant pH and the reaction ensemble method”. In: The European Physical Journal Special Topics 226 (2017), pp. 725–736
  Jonas Landsgesell, Christian Holm, and Jens Smiatek
  (See online at https://doi.org/10.1140/epjst/e2016​-60324-3)
• “Wang-Landau Reaction Ensemble Method: Simulation of Weak Polyelectrolytes and General Acid-Base Reactions”. In: Journal of Chemical Theory and Computation 13.2 (2017), pp. 852–862
  Jonas Landsgesell, Christian Holm, and Jens Smiatek
  (See online at https://doi.org/10.1021/acs.jctc.6b00791)
• “Computer Simulations of Static and Dynamical Properties of Weak Polyelectrolyte Nanogels in Salty Solutions”. In: Gels 4.2 (1 2018), p. 2
  David Sean, Jonas Landsgesell, and Christian Holm
  (See online at https://doi.org/10.3390/gels4010002)
• “Cell Model Approaches for Predicting the Swelling and Mechanical Properties of Polyelectrolyte Gels”. In: Macromolecules 52.23 (2019), pp. 9341–9353
  Jonas Landsgesell and Christian Holm
  (See online at https://doi.org/10.1021/acs.macromol.9b01216)
• “ESPResSo 4.0 – an extensible software package for simulating soft matter systems”. In: The European Physical Journal Special Topics 227.14 (2019), pp. 1789–1816
  Florian Weik, Rudolf Weeber, Kai Szuttor, Konrad Breitsprecher, Joost de Graaf, Michael Kuron, Jonas Landsgesell, Henri Menke, David Sean, and Christian Holm
  (See online at https://doi.org/10.1140/epjst/e2019-800186-9)
• “Influence of weak groups on polyelectrolyte mobilities”. In: Electrophoresis 40.5 (2019), pp. 799–809
  David Sean, Jonas Landsgesell, and Christian Holm
  (See online at https://doi.org/10.1002/elps.201800346)
• “Modeling Gel Swelling Equilibrium in the Mean Field: From Explicit to Poisson- Boltzmann Models”. In: Physical Review Letters 122 (20 May 2019), p. 208002
  Jonas Landsgesell, David Sean, Patrick Kreissl, Kai Szuttor, and Christian Holm
  (See online at https://doi.org/10.1103/PhysRevLett.122.208002)
• “Simulations of ionization equilibria in weak polyelectrolyte solutions and gels”. In: Soft Matter 15.6 (2019), pp. 1155–1185
  Jonas Landsgesell, Lucie Nova, Oleg Rud, Filip Uhlik, David Sean, Pascal Hebbeker, Christian Holm, and Peter Košovan
  (See online at https://doi.org/10.1039/c8sm02085j)
• “Grand-Reaction Method for Simulations of Ionization Equilibria Coupled to Ion Partitioning”. In: Macromolecules 53.8 (2020), pp. 3007–3020
  Jonas Landsgesell, Pascal Hebbeker, Oleg Rud, Raju Lunkad, Peter Kosovan, and Christian Holm
  (See online at https://doi.org/10.1021/acs.macromol.0c00260)